Ketcher 03242015332D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   14.1470   -5.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0024   -6.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3633   -5.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0741   -6.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4353   -5.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2907   -6.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4509   -6.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3094   -5.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3777   -6.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1631   -6.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0948   -5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0216   -5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9532   -4.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5080   -4.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7730   -4.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9294   -7.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5192   -7.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2346   -7.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7339   -8.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2358   -7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2344   -9.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7365   -8.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2358   -9.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6794   -6.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0     0  0
  2  4  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  6  1  0     0  0
  1  2  1  0     0  0
  7  9  2  0     0  0
  7  8  1  0     0  0
  9 10  1  0     0  0
  8 11  1  0     0  0
 10 12  1  0     0  0
 11 12  1  0     0  0
 11 13  2  0     0  0
  3 14  2  0     0  0
  1 15  1  6     0  0
  4 16  1  0     0  0
  9 17  1  0     0  0
 18 19  1  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 23  1  0     0  0
 19 17  1  1     0  0
 22 16  1  1     0  0
  8 24  1  1     0  0
  1  8  1  0     0  0
M  END
> <ID>
CHEBI:147303

> <NAME>
(1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione

> <DEFINITION>
An organic heterotetracyclic compound that is (1R,1'R)-[1,1'-bi(cyclohex-2-en-1-yl)]-6,6'-dione in which position 3 of each ring is joined to a methyl substituent of (2S,5S)-dimethylpiperazine.

> <STAR>
3

> <IUPAC_NAME>
(1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione

> <FORMULA>
C18H24N2O2

> <MASS>
300.402

> <MONOISOTOPIC_MASS>
300.18378

> <CHARGE>
0

> <SMILES>
[C@]12(C(CCC(=C1)C[C@H]3CN[C@H](CN3)CC4=C[C@]2(C(CC4)=O)[H])=O)[H]

> <INCHI>
InChI=1S/C18H24N2O2/c21-17-3-1-11-5-13-9-20-14(10-19-13)6-12-2-4-18(22)16(8-12)15(17)7-11/h7-8,13-16,19-20H,1-6,9-10H2/t13-,14-,15+,16+/m0/s1

> <INCHIKEY>
TYXGLUBBUSNWRI-CAOSSQGBSA-N

> <PUBMED_CITATION>
27690412

$$$$